REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i2p_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.587 176.600 -0.022 0.000 1.382 19 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 19 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 20 I N 3.052 123.618 120.570 -0.007 0.000 2.479 20 I HA -0.219 3.951 4.170 -0.000 0.000 0.258 20 I C 1.351 177.473 176.117 0.008 0.000 1.165 20 I CA 1.939 63.245 61.300 0.010 0.000 1.422 20 I CB -0.515 37.490 38.000 0.008 0.000 1.087 20 I HN 0.221 nan 8.210 nan 0.000 0.441 21 D N -0.594 119.791 120.400 -0.025 0.000 2.727 21 D HA 0.090 4.730 4.640 -0.000 0.000 0.264 21 D C 0.286 176.573 176.300 -0.021 0.000 1.101 21 D CA -0.531 53.423 54.000 -0.077 0.000 1.122 21 D CB 0.934 41.585 40.800 -0.249 0.000 1.390 21 D HN 0.169 nan 8.370 nan 0.000 0.606 22 Y N -1.279 119.026 120.300 0.008 0.000 2.581 22 Y HA 0.366 4.916 4.550 -0.000 0.000 0.271 22 Y C 1.973 177.880 175.900 0.012 0.000 1.100 22 Y CA -0.203 57.901 58.100 0.008 0.000 1.281 22 Y CB -0.221 38.249 38.460 0.017 0.000 1.237 22 Y HN 0.125 nan 8.280 nan 0.000 0.514 23 K N 0.659 120.832 120.400 -0.379 0.000 2.360 23 K HA -0.187 4.133 4.320 -0.000 0.000 0.201 23 K C 0.609 177.166 176.600 -0.072 0.000 1.046 23 K CA 1.588 57.773 56.287 -0.170 0.000 0.940 23 K CB -0.297 32.039 32.500 -0.272 0.000 0.748 23 K HN 0.206 nan 8.250 nan 0.000 0.465 24 D N 1.716 122.073 120.400 -0.072 0.000 2.403 24 D HA -0.066 4.574 4.640 -0.000 0.000 0.260 24 D C 1.103 177.413 176.300 0.016 0.000 1.243 24 D CA -0.043 53.942 54.000 -0.024 0.000 0.918 24 D CB -0.434 40.354 40.800 -0.020 0.000 0.939 24 D HN 0.231 nan 8.370 nan 0.000 0.507 25 I N -0.533 120.053 120.570 0.027 0.000 2.285 25 I HA -0.415 3.755 4.170 -0.000 0.000 0.253 25 I C 1.763 177.901 176.117 0.036 0.000 1.104 25 I CA 1.571 62.896 61.300 0.042 0.000 1.372 25 I CB 0.015 38.041 38.000 0.044 0.000 1.057 25 I HN 0.172 nan 8.210 nan 0.000 0.431 26 A N 0.051 122.886 122.820 0.025 0.000 1.828 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 26 A C 1.957 179.561 177.584 0.033 0.000 1.203 26 A CA 2.294 54.344 52.037 0.022 0.000 0.614 26 A CB -1.286 17.721 19.000 0.012 0.000 0.844 26 A HN 0.487 nan 8.150 nan 0.000 0.445 27 T N -0.031 114.548 114.554 0.042 0.000 3.473 27 T HA 0.286 4.636 4.350 -0.000 0.000 0.247 27 T C 0.837 175.625 174.700 0.146 0.000 1.010 27 T CA 0.417 62.561 62.100 0.073 0.000 0.940 27 T CB 0.008 68.916 68.868 0.066 0.000 1.068 27 T HN 0.233 nan 8.240 nan 0.000 0.604 28 L N 1.134 122.430 121.223 0.123 0.000 2.588 28 L HA 0.302 4.642 4.340 -0.000 0.000 0.194 28 L C 2.078 179.047 176.870 0.165 0.000 1.070 28 L CA 0.982 55.916 54.840 0.156 0.000 0.852 28 L CB -0.206 41.900 42.059 0.079 0.000 1.199 28 L HN 0.026 nan 8.230 nan 0.000 0.486 29 K N 0.469 120.922 120.400 0.088 0.000 2.218 29 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 29 K C 1.337 177.968 176.600 0.052 0.000 1.046 29 K CA 2.020 58.341 56.287 0.057 0.000 0.933 29 K CB -1.296 31.222 32.500 0.029 0.000 0.728 29 K HN 0.516 nan 8.250 nan 0.000 0.454 30 N N 0.223 118.947 118.700 0.041 0.000 2.137 30 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 30 N C 1.370 176.817 175.510 -0.104 0.000 1.017 30 N CA 1.869 54.883 53.050 -0.060 0.000 0.859 30 N CB -0.892 37.512 38.487 -0.137 0.000 1.002 30 N HN 0.412 nan 8.380 nan 0.000 0.428 31 Y N 1.241 121.531 120.300 -0.017 0.000 2.263 31 Y HA 0.173 4.723 4.550 0.000 0.000 0.292 31 Y C 1.355 177.243 175.900 -0.020 0.000 1.130 31 Y CA -0.000 58.090 58.100 -0.016 0.000 1.179 31 Y CB -0.309 38.143 38.460 -0.012 0.000 0.998 31 Y HN 0.129 nan 8.280 nan 0.000 0.532 32 I N -1.454 119.193 120.570 0.128 0.000 2.638 32 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 32 I C 0.731 176.859 176.117 0.017 0.000 1.088 32 I CA -0.353 60.977 61.300 0.050 0.000 1.397 32 I CB 1.107 39.117 38.000 0.018 0.000 1.414 32 I HN -0.107 nan 8.210 nan 0.000 0.566 33 T N 2.303 116.859 114.554 0.002 0.000 2.753 33 T HA 0.085 4.435 4.350 -0.000 0.000 0.309 33 T C 1.150 175.844 174.700 -0.010 0.000 1.043 33 T CA -0.082 62.014 62.100 -0.007 0.000 0.964 33 T CB 0.780 69.644 68.868 -0.008 0.000 1.206 33 T HN 0.799 nan 8.240 nan 0.000 0.528 34 E N 0.360 120.553 120.200 -0.011 0.000 2.106 34 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 34 E C 2.228 178.822 176.600 -0.010 0.000 0.984 34 E CA 0.937 57.331 56.400 -0.010 0.000 0.806 34 E CB -0.306 29.388 29.700 -0.010 0.000 0.750 34 E HN 0.506 nan 8.360 nan 0.000 0.458 35 S N -0.738 114.956 115.700 -0.011 0.000 2.603 35 S HA 0.079 4.549 4.470 -0.000 0.000 0.229 35 S C 1.388 175.976 174.600 -0.020 0.000 0.972 35 S CA 0.660 58.854 58.200 -0.009 0.000 0.935 35 S CB 0.259 63.455 63.200 -0.007 0.000 0.769 35 S HN 0.500 nan 8.310 nan 0.000 0.536 36 G N 1.497 110.281 108.800 -0.028 0.000 2.225 36 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 36 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 36 G C 0.013 174.867 174.900 -0.078 0.000 0.988 36 G CA -0.072 44.996 45.100 -0.053 0.000 0.625 36 G HN 0.484 nan 8.290 nan 0.000 0.527 37 K N 0.632 120.999 120.400 -0.056 0.000 2.368 37 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 37 K C 0.781 177.361 176.600 -0.034 0.000 1.035 37 K CA -0.325 55.929 56.287 -0.055 0.000 0.973 37 K CB 0.954 33.434 32.500 -0.033 0.000 0.957 37 K HN 0.331 nan 8.250 nan 0.000 0.474 38 I N 3.557 124.104 120.570 -0.037 0.000 2.588 38 I HA -0.057 4.113 4.170 -0.000 0.000 0.283 38 I C 0.552 176.678 176.117 0.015 0.000 1.119 38 I CA -0.500 60.797 61.300 -0.004 0.000 1.419 38 I CB 0.675 38.667 38.000 -0.014 0.000 1.394 38 I HN 0.344 nan 8.210 nan 0.000 0.562 39 V N 5.044 124.984 119.914 0.043 0.000 2.686 39 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 39 V C -2.080 174.044 176.094 0.050 0.000 1.055 39 V CA -1.219 61.106 62.300 0.041 0.000 1.050 39 V CB 0.377 32.225 31.823 0.043 0.000 0.984 39 V HN 0.573 nan 8.190 nan 0.000 0.482 40 P HA 0.118 nan 4.420 nan 0.000 0.248 40 P C 0.905 178.235 177.300 0.050 0.000 1.331 40 P CA 0.645 63.766 63.100 0.034 0.000 0.699 40 P CB 0.257 31.971 31.700 0.023 0.000 1.196 41 S N -3.009 112.716 115.700 0.042 0.000 2.761 41 S HA 0.042 4.512 4.470 -0.000 0.000 0.273 41 S C 1.482 176.103 174.600 0.036 0.000 1.073 41 S CA -0.183 58.047 58.200 0.050 0.000 1.048 41 S CB -0.345 62.885 63.200 0.051 0.000 0.955 41 S HN 0.257 nan 8.310 nan 0.000 0.500 42 R N 1.939 122.454 120.500 0.026 0.000 2.293 42 R HA -0.005 4.335 4.340 -0.000 0.000 0.219 42 R C 1.347 177.655 176.300 0.014 0.000 1.091 42 R CA 1.741 57.852 56.100 0.018 0.000 1.004 42 R CB -0.740 29.568 30.300 0.014 0.000 0.865 42 R HN 0.484 nan 8.270 nan 0.000 0.469 43 I N -3.453 117.127 120.570 0.015 0.000 3.939 43 I HA 0.306 4.476 4.170 -0.000 0.000 0.313 43 I C 1.129 177.248 176.117 0.003 0.000 1.274 43 I CA 0.074 61.378 61.300 0.007 0.000 1.301 43 I CB 0.468 38.471 38.000 0.005 0.000 1.105 43 I HN -0.092 nan 8.210 nan 0.000 0.427 44 T N 0.011 114.577 114.554 0.020 0.000 3.311 44 T HA 0.487 4.837 4.350 -0.000 0.000 0.239 44 T C 1.349 176.070 174.700 0.035 0.000 0.976 44 T CA 0.859 62.972 62.100 0.021 0.000 1.283 44 T CB -0.071 68.837 68.868 0.067 0.000 1.113 44 T HN 0.494 nan 8.240 nan 0.000 0.392 45 G N 1.537 110.373 108.800 0.061 0.000 2.164 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 45 G C 0.571 175.523 174.900 0.087 0.000 1.031 45 G CA 0.590 45.727 45.100 0.061 0.000 0.730 45 G HN 0.570 nan 8.290 nan 0.000 0.501 46 T N 0.548 115.183 114.554 0.134 0.000 3.584 46 T HA 0.248 4.598 4.350 -0.000 0.000 0.252 46 T C 1.164 175.962 174.700 0.163 0.000 1.103 46 T CA 0.924 63.126 62.100 0.168 0.000 0.977 46 T CB -0.635 68.392 68.868 0.265 0.000 1.044 46 T HN 0.808 nan 8.240 nan 0.000 0.589 47 R N -0.123 120.474 120.500 0.162 0.000 2.190 47 R HA -0.213 4.127 4.340 -0.000 0.000 0.331 47 R C 1.408 177.858 176.300 0.249 0.000 1.136 47 R CA 0.063 56.306 56.100 0.240 0.000 1.036 47 R CB -1.736 28.802 30.300 0.395 0.000 2.930 47 R HN 0.449 nan 8.270 nan 0.000 0.501 48 A N 3.097 125.990 122.820 0.121 0.000 1.899 48 A HA -0.386 3.934 4.320 -0.000 0.000 0.230 48 A C 2.002 179.596 177.584 0.018 0.000 1.593 48 A CA 2.190 54.264 52.037 0.060 0.000 0.728 48 A CB -0.496 18.520 19.000 0.028 0.000 0.848 48 A HN 0.749 nan 8.150 nan 0.000 0.490 49 K N -1.176 119.187 120.400 -0.062 0.000 2.144 49 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 49 K C 1.712 178.133 176.600 -0.298 0.000 1.047 49 K CA 2.518 58.662 56.287 -0.238 0.000 0.927 49 K CB -0.428 31.820 32.500 -0.420 0.000 0.716 49 K HN 0.732 nan 8.250 nan 0.000 0.454 50 Y N 0.016 120.304 120.300 -0.020 0.000 2.448 50 Y HA -0.015 4.535 4.550 0.000 0.000 0.289 50 Y C 2.536 178.397 175.900 -0.065 0.000 1.114 50 Y CA 0.669 58.745 58.100 -0.040 0.000 1.235 50 Y CB -0.422 38.013 38.460 -0.042 0.000 1.045 50 Y HN 0.122 nan 8.280 nan 0.000 0.554 51 Q N 1.671 121.530 119.800 0.098 0.000 2.133 51 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 51 Q C 1.858 177.855 176.000 -0.005 0.000 0.991 51 Q CA 2.041 57.858 55.803 0.024 0.000 0.867 51 Q CB -0.148 28.610 28.738 0.034 0.000 0.911 51 Q HN 0.414 nan 8.270 nan 0.000 0.417 52 R N -0.215 120.282 120.500 -0.006 0.000 2.115 52 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 52 R C 2.523 178.817 176.300 -0.011 0.000 1.133 52 R CA 2.250 58.341 56.100 -0.014 0.000 0.935 52 R CB -0.625 29.658 30.300 -0.028 0.000 0.853 52 R HN 0.564 nan 8.270 nan 0.000 0.433 53 Q N 0.515 120.311 119.800 -0.007 0.000 2.124 53 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 53 Q C 2.149 178.137 176.000 -0.020 0.000 0.977 53 Q CA 1.147 56.950 55.803 0.001 0.000 0.850 53 Q CB -0.342 28.408 28.738 0.019 0.000 0.901 53 Q HN 0.207 nan 8.270 nan 0.000 0.429 54 L N 1.427 122.616 121.223 -0.057 0.000 1.943 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 54 L C 2.407 179.228 176.870 -0.081 0.000 1.074 54 L CA 2.367 57.128 54.840 -0.131 0.000 0.759 54 L CB -1.102 40.820 42.059 -0.228 0.000 0.888 54 L HN 0.199 nan 8.230 nan 0.000 0.433 55 A N -0.491 122.296 122.820 -0.056 0.000 1.892 55 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 55 A C 2.382 179.952 177.584 -0.024 0.000 1.188 55 A CA 2.138 54.152 52.037 -0.038 0.000 0.631 55 A CB -0.655 18.331 19.000 -0.024 0.000 0.822 55 A HN 0.562 nan 8.150 nan 0.000 0.447 56 R N -0.616 119.881 120.500 -0.006 0.000 2.073 56 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 56 R C 2.545 178.860 176.300 0.025 0.000 1.134 56 R CA 1.284 57.394 56.100 0.016 0.000 0.952 56 R CB -0.571 29.742 30.300 0.022 0.000 0.850 56 R HN 0.520 nan 8.270 nan 0.000 0.433 57 A N 1.511 124.348 122.820 0.028 0.000 1.883 57 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 57 A C 2.206 179.817 177.584 0.045 0.000 1.186 57 A CA 1.383 53.461 52.037 0.068 0.000 0.624 57 A CB -0.590 18.451 19.000 0.069 0.000 0.822 57 A HN 0.186 nan 8.150 nan 0.000 0.444 58 I N -0.503 120.064 120.570 -0.004 0.000 2.099 58 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 58 I C 2.552 178.607 176.117 -0.104 0.000 1.066 58 I CA 1.923 63.199 61.300 -0.039 0.000 1.324 58 I CB -0.471 37.493 38.000 -0.060 0.000 1.037 58 I HN 0.314 nan 8.210 nan 0.000 0.401 59 K N 0.947 121.276 120.400 -0.118 0.000 2.015 59 K HA -0.262 4.058 4.320 -0.000 0.000 0.216 59 K C 2.116 178.572 176.600 -0.240 0.000 1.052 59 K CA 2.387 58.553 56.287 -0.201 0.000 0.937 59 K CB -0.409 32.067 32.500 -0.041 0.000 0.719 59 K HN 0.390 nan 8.250 nan 0.000 0.446 60 R N 0.696 121.215 120.500 0.032 0.000 2.200 60 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 60 R C 2.018 178.330 176.300 0.019 0.000 1.127 60 R CA 1.426 57.634 56.100 0.179 0.000 0.989 60 R CB -0.442 29.889 30.300 0.052 0.000 0.869 60 R HN 0.147 nan 8.270 nan 0.000 0.459 61 A N 1.709 124.487 122.820 -0.070 0.000 1.898 61 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 61 A C 2.100 179.657 177.584 -0.044 0.000 1.183 61 A CA 0.901 52.917 52.037 -0.035 0.000 0.622 61 A CB -0.276 18.768 19.000 0.073 0.000 0.824 61 A HN 0.363 nan 8.150 nan 0.000 0.444 62 R N -1.149 119.259 120.500 -0.154 0.000 2.170 62 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 62 R C 1.573 177.844 176.300 -0.049 0.000 1.145 62 R CA 1.797 57.823 56.100 -0.123 0.000 0.984 62 R CB -0.642 29.533 30.300 -0.208 0.000 0.869 62 R HN 0.737 nan 8.270 nan 0.000 0.455 63 Y N -0.624 119.738 120.300 0.104 0.000 2.571 63 Y HA -0.046 4.504 4.550 -0.000 0.000 0.294 63 Y C 1.447 177.353 175.900 0.011 0.000 1.141 63 Y CA -0.048 58.080 58.100 0.048 0.000 1.308 63 Y CB 0.237 38.706 38.460 0.016 0.000 1.002 63 Y HN 0.001 nan 8.280 nan 0.000 0.551 64 L N -0.886 120.411 121.223 0.123 0.000 2.741 64 L HA 0.176 4.516 4.340 -0.000 0.000 0.237 64 L C 1.416 178.332 176.870 0.077 0.000 1.178 64 L CA 0.326 55.215 54.840 0.081 0.000 0.973 64 L CB -0.098 41.994 42.059 0.054 0.000 1.255 64 L HN 0.119 nan 8.230 nan 0.000 0.498 65 S N -1.620 114.127 115.700 0.079 0.000 2.981 65 S HA -0.255 4.215 4.470 -0.000 0.000 0.274 65 S C 1.485 176.122 174.600 0.063 0.000 1.297 65 S CA 1.341 59.583 58.200 0.069 0.000 1.266 65 S CB -1.424 61.813 63.200 0.062 0.000 1.542 65 S HN 0.460 nan 8.310 nan 0.000 0.674 66 L N -0.896 120.368 121.223 0.068 0.000 2.191 66 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 66 L C 0.568 177.468 176.870 0.051 0.000 1.103 66 L CA 1.072 55.955 54.840 0.071 0.000 0.769 66 L CB -0.154 41.968 42.059 0.106 0.000 0.908 66 L HN 0.329 nan 8.230 nan 0.000 0.438 67 L N -1.183 120.064 121.223 0.039 0.000 2.434 67 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 67 L C -2.525 174.364 176.870 0.032 0.000 0.983 67 L CA -1.449 53.404 54.840 0.023 0.000 0.820 67 L CB 1.748 43.806 42.059 -0.002 0.000 1.361 67 L HN -0.286 nan 8.230 nan 0.000 0.410 68 P HA 0.084 nan 4.420 nan 0.000 0.281 68 P C 0.018 177.364 177.300 0.077 0.000 1.252 68 P CA -0.218 62.926 63.100 0.072 0.000 0.778 68 P CB 0.806 32.537 31.700 0.053 0.000 0.895 69 Y N 2.142 122.430 120.300 -0.020 0.000 2.333 69 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 69 Y C 1.382 177.277 175.900 -0.007 0.000 1.144 69 Y CA 1.698 59.777 58.100 -0.034 0.000 1.228 69 Y CB 0.389 38.843 38.460 -0.012 0.000 0.985 69 Y HN 0.405 nan 8.280 nan 0.000 0.542 70 T N -2.172 112.462 114.554 0.133 0.000 2.831 70 T HA 0.151 4.501 4.350 -0.000 0.000 0.333 70 T C -0.036 174.699 174.700 0.059 0.000 1.684 70 T CA -0.323 61.822 62.100 0.075 0.000 1.049 70 T CB 0.407 69.337 68.868 0.102 0.000 1.518 70 T HN 0.040 nan 8.240 nan 0.000 0.491 71 D N 1.811 122.226 120.400 0.025 0.000 2.137 71 D HA -0.142 4.498 4.640 -0.000 0.000 0.189 71 D C 1.943 178.231 176.300 -0.019 0.000 0.998 71 D CA 1.313 55.313 54.000 0.001 0.000 0.839 71 D CB -0.049 40.748 40.800 -0.005 0.000 0.962 71 D HN 0.278 nan 8.370 nan 0.000 0.446 72 R N -0.584 119.913 120.500 -0.005 0.000 2.133 72 R HA 0.008 4.348 4.340 -0.000 0.000 0.247 72 R C 0.578 176.819 176.300 -0.099 0.000 1.151 72 R CA 1.382 57.462 56.100 -0.033 0.000 0.971 72 R CB -0.257 30.065 30.300 0.037 0.000 0.866 72 R HN 0.451 nan 8.270 nan 0.000 0.447 73 H N 0.000 119.095 119.070 0.041 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.074 56.048 0.043 0.000 1.023 73 H CB 0.000 29.780 29.762 0.031 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496